N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-(2-chlorophenyl)furan-2-carboxamide

• ChemBase编号: 619118
• 分子式: C17H17ClN6O2
• 平均质量: 372.80888
• 单一同位素质量: 372.11015149
• SMILES: c1(nc(nc(n1)CNC(=O)c1oc(c2c(Cl)cccc2)cc1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2ccc(o2)c2ccccc2Cl)nc(n1)N(C)C
• InChI: InChI=1S/C17H17ClN6O2/c1-24(2)17-22-14(21-16(19)23-17)9-20-15(25)13-8-7-12(26-13)10-5-3-4-6-11(10)18/h3-8H,9H2,1-2H3,(H,20,25)(H2,19,21,22,23)
• InChIKey: LVOWXPDWRFIBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-(2-chlorophenyl)furan-2-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-(2-chlorophenyl)furan-2-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-(2-chlorophenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.159132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7967079
• LogD (pH = 7.4): 2.8339307
• Log P: 2.8344269
• 摩尔折射率: 101.8504 cm^3
• 极化性: 37.614708 Å^3
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.49
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5